ergo
integrals_2el_J_mm_utils.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef INTEGRALS_2EL_J_MM_UTILS_HEADER
39 #define INTEGRALS_2EL_J_MM_UTILS_HEADER
40 
41 #include "integral_info.h"
42 #include "organize_distrs.h"
43 #include "organize_distrs_mm.h"
44 
45 int
47  ergo_real threshold,
48  const ergo_real* boxCenterCoords_1,
49  const ergo_real* boxCenterCoords_2,
50  ergo_real boxWidth,
51  const distr_org_struct & org_1,
52  const distr_org_mm_struct & org_mm_1,
53  const distr_org_struct & org_2,
54  const distr_org_mm_struct & org_mm_2);
55 
56 int
58  const distr_org_struct & org,
59  multipole_struct_small* result_multipoleList);
60 
61 #endif
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
IntegralInfo::GetMMLimitTable
const MMLimitTable & GetMMLimitTable() const
Definition: integral_info.h:110
get_min_distance_from_point_to_box
ergo_real get_min_distance_from_point_to_box(const ergo_real *boxCenterCoords, ergo_real halfwidth, const ergo_real *point)
Definition: box_system.cc:333
integrals_2el_J_mm_utils.h
Utility functions related to multipole method, used in construction of the Coulomb matrix J.
create_list_of_multipoles_for_box
int create_list_of_multipoles_for_box(const IntegralInfo &integralInfo, const distr_org_struct &org, multipole_struct_small *result_multipoleList)
Definition: integrals_2el_J_mm_utils.cc:120
DistributionSpecStruct
Definition: basisinfo.h:50
minimal_distr_struct::monomialIndex
int monomialIndex
Definition: organize_distrs.h:67
distr_org_struct
Definition: organize_distrs.h:121
distr_org_struct::minimalDistrList
std::vector< minimal_distr_struct > minimalDistrList
Definition: organize_distrs.h:122
MAX_MULTIPOLE_DEGREE_BASIC
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition: multipole_prep.h:48
create_list_of_multipoles_for_box
int create_list_of_multipoles_for_box(const IntegralInfo &integralInfo, const distr_org_struct &org, multipole_struct_small *result_multipoleList)
Definition: integrals_2el_J_mm_utils.cc:120
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
multipole_struct_large::centerCoords
ergo_real centerCoords[3]
Definition: multipole_prep.h:53
DistributionSpecStruct::centerCoords
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
ergo_real
double ergo_real
Definition: realtype.h:69
distr_org_struct::batchList
std::vector< batch_struct > batchList
Definition: organize_distrs.h:125
box_system.h
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
distr_group_struct
Definition: organize_distrs.h:51
check_if_multipoles_can_be_used
int check_if_multipoles_can_be_used(const IntegralInfo &integralInfo, ergo_real threshold, const ergo_real *boxCenterCoords_1, const ergo_real *boxCenterCoords_2, ergo_real boxWidth, const distr_org_struct &org_1, const distr_org_mm_struct &org_mm_1, const distr_org_struct &org_2, const distr_org_mm_struct &org_mm_2)
Definition: integrals_2el_J_mm_utils.cc:44
check_if_multipoles_can_be_used
int check_if_multipoles_can_be_used(const IntegralInfo &integralInfo, ergo_real threshold, const ergo_real *boxCenterCoords_1, const ergo_real *boxCenterCoords_2, ergo_real boxWidth, const distr_org_struct &org_1, const distr_org_mm_struct &org_mm_1, const distr_org_struct &org_2, const distr_org_mm_struct &org_mm_2)
Definition: integrals_2el_J_mm_utils.cc:44
distr_group_struct::centerCoords
ergo_real centerCoords[3]
Definition: organize_distrs.h:55
template_blas_fabs
Treal template_blas_fabs(Treal x)
distr_org_mm_struct
Definition: organize_distrs_mm.h:46
minimal_distr_struct
Definition: organize_distrs.h:65
MAX_MULTIPOLE_DEGREE
#define MAX_MULTIPOLE_DEGREE
Definition: multipole_prep.h:45
distr_org_struct::groupList
std::vector< distr_group_struct > groupList
Definition: organize_distrs.h:123
distr_org_struct::clusterList
std::vector< cluster_struct > clusterList
Definition: organize_distrs.h:124
cluster_struct
Definition: organize_distrs.h:72
IntegralInfo::monomial_info
monomial_info_struct monomial_info
Definition: integral_info.h:105
distr_group_struct::distrCount
int distrCount
Definition: organize_distrs.h:53
distr_org_mm_struct::Data::maxMomentVectorNormForDistrsList
ergo_real maxMomentVectorNormForDistrsList[MAX_MULTIPOLE_DEGREE_BASIC+1]
Definition: organize_distrs_mm.h:52
monomial_struct::iz
int iz
Definition: monomial_info.h:54
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
cluster_struct::noOfGroups
int noOfGroups
Definition: organize_distrs.h:76
distr_org_mm_struct::Data::multipole
multipole_struct_large multipole
Definition: organize_distrs_mm.h:51
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
batch_struct
Definition: organize_distrs.h:103
minimal_distr_struct::coeff
ergo_real coeff
Definition: organize_distrs.h:68
monomial_struct::iy
int iy
Definition: monomial_info.h:53
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
compute_multipole_moments
int compute_multipole_moments(const IntegralInfo &integralInfo, const DistributionSpecStruct *distr, multipole_struct_small *result)
Definition: multipole.cc:49
multipole_struct_small
Definition: multipole_prep.h:62
DistributionSpecStruct::monomialInts
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
MMLimitTable::get_minimum_multipole_degree_needed
int get_minimum_multipole_degree_needed(ergo_real distance, const multipole_struct_large *boxMultipole, int maxDegreeForDistrs, const ergo_real *maxMomentVectorNormForDistrsList, ergo_real threshold) const
Definition: mm_limit_table.cc:220
DistributionSpecStruct::coeff
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
organize_distrs.h
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
distr_group_struct::startIndex
int startIndex
Definition: organize_distrs.h:52
distr_org_mm_struct::data
Data data
Definition: organize_distrs_mm.h:56
distance
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
batch_struct::clusterStartIndex
int clusterStartIndex
Definition: organize_distrs.h:104
monomial_info_struct::monomial_list
monomial_struct * monomial_list
Definition: monomial_info.h:60
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
monomial_struct::ix
int ix
Definition: monomial_info.h:52
batch_struct::noOfClusters
int noOfClusters
Definition: organize_distrs.h:105
distr_org_struct::Data::maxDistanceOutsideBox
ergo_real maxDistanceOutsideBox
Definition: organize_distrs.h:136
distr_group_struct::exponent
ergo_real exponent
Definition: organize_distrs.h:56
DistributionSpecStruct::exponent
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
distr_org_struct::data
Data data
Definition: organize_distrs.h:140
organize_distrs_mm.h
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
cluster_struct::groupStartIndex
int groupStartIndex
Definition: organize_distrs.h:75